Chemical : (2-Oxooxolan-3-yl)(triphenyl)phosphanium bromide
Casrn : 28228-78-6 |
MolName : (2-Oxooxolan-3-yl)(triphenyl)phosphanium bromide |
MolecularFormula : Br.C22H20O2P |
Smiles : O=C1OCCC1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] |
InChI : InChI=1S/C22H20O2P.BrH/c23-22-21(16-17-24-22)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15,21H,16-17H2;1H/q+1;/p-1/t21-;/m0./s1 |
InChIK : WZTZEEHOSLBCER-BOXHHOBZSA-M |
CanonicalSyTyLFy : a530426389c4bcf6 |
TotalMolweight : 427.277 |
Molweight : 347.373 |
MonoisotopicMass : 347.120092 |
CLogP : 4.6811 |
CLogS : -5.63 |
H Acceptors : 2 |
TotalSurfaceArea : 260.55 |
Relative PSA : 0.088428 |
PolarSurfaceArea : 26.3 |
Druglikeness : -8.8635 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.36 |
Molecula Flexibility : 0.41976 |
Molecular Complexity : 0.77933 |
Fragments : 2 |
Non HAtoms : 25 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 14 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |